3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one

C12H19NO — CID 91491334

IUPAC3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one
SMILESC=C(CC)C(=O)C(=CC)C(C)/N=C/C
InChIInChI=1S/C12H19NO/c1-6-9(4)12(14)11(7-2)10(5)13-8-3/h7-8,10H,4,6H2,1-3,5H3/b11-7?,13-8+
InChIKeyQWMBXGZONQLRQT-HQGKJDKDSA-N
MW193.29 g/mol
LogP2.95
Rot. Bonds5

About 3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one

3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one (PubChem CID 91491334) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one.

Molecular Properties

Compound Name3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one
PubChem CID91491334
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one
SMILESC=C(CC)C(=O)C(=CC)C(C)/N=C/C
InChIInChI=1S/C12H19NO/c1-6-9(4)12(14)11(7-2)10(5)13-8-3/h7-8,10H,4,6H2,1-3,5H3/b11-7?,13-8+
InChIKeyQWMBXGZONQLRQT-HQGKJDKDSA-N
XLogP2.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one?
The IUPAC name of 3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one (CID 91491334) is 3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one.
What is the SMILES notation for 3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one?
The canonical SMILES for 3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one is C=C(CC)C(=O)C(=CC)C(C)/N=C/C.
What is the InChIKey of 3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one?
The InChIKey is QWMBXGZONQLRQT-HQGKJDKDSA-N. The full InChI is InChI=1S/C12H19NO/c1-6-9(4)12(14)11(7-2)10(5)13-8-3/h7-8,10H,4,6H2,1-3,5H3/b11-7?,13-8+.
What are the key properties of 3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one?
3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one has a molecular weight of 193.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one is sourced from PubChem (CID 91491334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).